N-(2-methoxyethyl)-3-[2-[1-methylsulfanyl-2-oxo-2-(2-sulfinamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzamide

C22H26N4O4S3 — CID 144557243

IUPACN-(2-methoxyethyl)-3-[2-[1-methylsulfanyl-2-oxo-2-(2-sulfinamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzamide
SMILESCOCCNC(=O)c1cccc(-c2ccc3nc(C(SC)C(=O)NCCS(N)=O)sc3c2)c1
InChIInChI=1S/C22H26N4O4S3/c1-30-10-8-24-20(27)16-5-3-4-14(12-16)15-6-7-17-18(13-15)32-22(26-17)19(31-2)21(28)25-9-11-33(23)29/h3-7,12-13,19H,8-11,23H2,1-2H3,(H,24,27)(H,25,28)
InChIKeySCLTUWHJMYEDQC-UHFFFAOYSA-N
MW506.68 g/mol
LogP2.48
Rot. Bonds11

About N-(2-methoxyethyl)-3-[2-[1-methylsulfanyl-2-oxo-2-(2-sulfinamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzamide

N-(2-methoxyethyl)-3-[2-[1-methylsulfanyl-2-oxo-2-(2-sulfinamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzamide (PubChem CID 144557243) has the molecular formula C22H26N4O4S3 and a molecular weight of 506.68 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[2-[1-methylsulfanyl-2-oxo-2-(2-sulfinamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[2-[1-methylsulfanyl-2-oxo-2-(2-sulfinamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzamide
PubChem CID144557243
Molecular FormulaC22H26N4O4S3
Molecular Weight506.68 g/mol
Exact Mass506.11
IUPAC NameN-(2-methoxyethyl)-3-[2-[1-methylsulfanyl-2-oxo-2-(2-sulfinamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzamide
SMILESCOCCNC(=O)c1cccc(-c2ccc3nc(C(SC)C(=O)NCCS(N)=O)sc3c2)c1
InChIInChI=1S/C22H26N4O4S3/c1-30-10-8-24-20(27)16-5-3-4-14(12-16)15-6-7-17-18(13-15)32-22(26-17)19(31-2)21(28)25-9-11-33(23)29/h3-7,12-13,19H,8-11,23H2,1-2H3,(H,24,27)(H,25,28)
InChIKeySCLTUWHJMYEDQC-UHFFFAOYSA-N
XLogP2.48
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 52.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-[2-[[2-(cyclopropylamino)-2-oxoethyl]amino]-1-(2-methoxyethylsulfanylsulfinyl)-2-oxoethyl]-1,3-benzothiazol-6-yl]-N-(2-phenylethyl)benzamide
CID 144885837
3-(4-methoxyphenyl)-N-[2-(4-methylphenoxy)ethyl]benzamide
CID 3810296
3-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(2-methoxyethyl)benzamide
CID 43319999
4-(3-acetylphenyl)-N-(2-propan-2-yloxyethyl)benzamide
CID 118787053
2-[(2-methyl-1,3-benzothiazole-6-carbonyl)amino]ethanesulfinic acid
CID 145100847
3-N-(2-methoxyethyl)-1-N-(3-methoxypropyl)benzene-1,3-dicarboxamide
CID 109052487
3-[2-(hydroxymethyl)-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 67185330
N-(2-methylsulfanylethyl)-3-phenylbenzamide
CID 67213717
N-(2-methoxyethyl)-3-(2-methoxyethylsulfamoyl)benzamide
CID 55565687
2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-N-[2-(2-methoxyethylamino)ethyl]-2-(2-methoxyethylsulfonyl)acetamide
CID 137394646
1-[1-(1,3-benzothiazol-2-yl)-3-methylsulfanylpropyl]-3-(2-methoxyethyl)urea
CID 17404835
N-[2-(3-methoxypropylamino)-2-oxoethyl]-3-(4-methylsulfanylphenyl)benzamide
CID 134797067

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-3-[2-[1-methylsulfanyl-2-oxo-2-(2-sulfinamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzamide?
The IUPAC name of N-(2-methoxyethyl)-3-[2-[1-methylsulfanyl-2-oxo-2-(2-sulfinamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzamide (CID 144557243) is N-(2-methoxyethyl)-3-[2-[1-methylsulfanyl-2-oxo-2-(2-sulfinamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[2-[1-methylsulfanyl-2-oxo-2-(2-sulfinamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[2-[1-methylsulfanyl-2-oxo-2-(2-sulfinamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzamide is COCCNC(=O)c1cccc(-c2ccc3nc(C(SC)C(=O)NCCS(N)=O)sc3c2)c1.
What is the InChIKey of N-(2-methoxyethyl)-3-[2-[1-methylsulfanyl-2-oxo-2-(2-sulfinamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzamide?
The InChIKey is SCLTUWHJMYEDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4S3/c1-30-10-8-24-20(27)16-5-3-4-14(12-16)15-6-7-17-18(13-15)32-22(26-17)19(31-2)21(28)25-9-11-33(23)29/h3-7,12-13,19H,8-11,23H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-(2-methoxyethyl)-3-[2-[1-methylsulfanyl-2-oxo-2-(2-sulfinamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzamide?
N-(2-methoxyethyl)-3-[2-[1-methylsulfanyl-2-oxo-2-(2-sulfinamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzamide has a molecular weight of 506.68 g/mol, XLogP of 2.48, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[2-[1-methylsulfanyl-2-oxo-2-(2-sulfinamoylethylamino)ethyl]-1,3-benzothiazol-6-yl]benzamide is sourced from PubChem (CID 144557243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).